On 5/10/15 3:28 PM, sanjay choubey wrote:
HI, I am running membrane protein dynamics. After energy minimization i am
getting the following error. I am not getting how to rectify it. Energy is
minimized in fewer steps. Without proper minimization i cant proceed to next step
of NVT run. Here is the error: Steepest Descents: Tolerance (Fmax) =
1.00000e+03 Number of steps = 50000Step= 14, Dmax= 1.2e-06 nm, Epot=
3.71240e+18 Fmax= inf, atom= 842Stepsize too small, or no change in
energy.Converged to machine precision,but not to the requested precision Fmax <
1000
Double precision normally gives you higher accuracy.You might need to increase
your constraint accuracy, or turnoff constraints alltogether (set constraints =
none in mdp file)
writing lowest energy coordinates.
Steepest Descents converged to machine precision in 15 steps,but did not reach the
requested Fmax < 1000.Potential Energy = 3.7124040e+18Maximum force =
inf on atom 842Norm of force = inf
Infinite force suggests a catastrophically bad starting configuration.
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul
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